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1-Benzyl-4-Hydroxypiperidine
CAS: 4727-72-4 | C12H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4727-72-4
Molecular Formula:
C12H17NO
Molecular Mass:
191.27 g/mol
Names and Synonyms:
1-Benzyl-4-Hydroxypiperidine
4-Piperidinol, 1-(phenylmethyl)-
4-Piperidinol, 1-benzyl-
1-(Phenylmethyl)-4-piperidinol
1-Benzyl-4-piperidinol
1-Benzyl-4-hydroxypiperidine
N-Benzyl-4-hydroxypiperidine
NSC 72991
4-Hydroxy-1-benzylpiperidine
4-Hydroxy-N-benzylpiperidine
N-Benzylpiperidin-4-ol
Identifiers:
SMILES:
OC1CCN(Cc2ccccc2)CC1
InChI:
InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
Key Properties
Boiling Point
127-128 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
61-62 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.27 g/mol | CAS Common Chemistry |
| 191.27399999999997 g/mol | RDKit | |
| 191.131014164 g/mol | RDKit | |
| Boiling Point | 127-128 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1CCN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BPPZXJZYCOETDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1-Benzyl-4-hydroxypiperidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 1.6433000000000002 | RDKit |
| Molar Refractivity | 56.959800000000044 | RDKit |
